[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol

C16H13F2N3OS — CID 56769504

IUPAC[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol
SMILESCSc1cccc(-n2nnc(CO)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H13F2N3OS/c1-23-14-4-2-3-13(8-14)21-16(15(9-22)19-20-21)10-5-11(17)7-12(18)6-10/h2-8,22H,9H2,1H3
InChIKeyWKXPOXTXJVLABC-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.43
Rot. Bonds4

About [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol

[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol (PubChem CID 56769504) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol
PubChem CID56769504
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol
SMILESCSc1cccc(-n2nnc(CO)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H13F2N3OS/c1-23-14-4-2-3-13(8-14)21-16(15(9-22)19-20-21)10-5-11(17)7-12(18)6-10/h2-8,22H,9H2,1H3
InChIKeyWKXPOXTXJVLABC-UHFFFAOYSA-N
XLogP3.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-Fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
CID 145983856
[1-(2-fluorophenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56686717
[1-(3-fluorophenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56686727
[1-(4-fluorophenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56686736
5-(4-fluorophenyl)-1-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 56768854
5-(3,5-difluorophenyl)-1-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 56768930
{5-phenyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56769272
{5-phenyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56769273
{5-phenyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56769274
[1-(3,5-difluorophenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56769275
[1-(3-fluoro-4-methylphenyl)-5-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56769281
[5-(4-fluorophenyl)-1-phenyl-1H-1,2,3-triazol-4-yl]methanol
CID 56769427

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol?
The IUPAC name of [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol (CID 56769504) is [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol.
What is the SMILES notation for [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol?
The canonical SMILES for [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol is CSc1cccc(-n2nnc(CO)c2-c2cc(F)cc(F)c2)c1.
What is the InChIKey of [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol?
The InChIKey is WKXPOXTXJVLABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c1-23-14-4-2-3-13(8-14)21-16(15(9-22)19-20-21)10-5-11(17)7-12(18)6-10/h2-8,22H,9H2,1H3.
What are the key properties of [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol?
[5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol has a molecular weight of 333.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazol-4-yl]methanol is sourced from PubChem (CID 56769504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).